L5G
  Mrv0541 02241213512D          

 29 33  0  0  0  0            999 V2000
    0.5699   -1.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -2.9487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -0.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    1.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9489    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    1.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2928    3.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    2.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899    1.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    0.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559    1.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    0.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.6577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -1.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -2.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699   -3.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -1.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  2 25  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  7 26  2  0  0  0  0
  8 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 18  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08079

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=NC=CC(OCC3=NN=C4C=CC(=NN34)C3=CC=CC=C3)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17N5O2/c1-28-16-7-8-17-19(13-16)23-12-11-20(17)29-14-22-25-24-21-10-9-18(26-27(21)22)15-5-3-2-4-6-15/h2-13H,14H2,1H3

> <INCHI_KEY>
HEAIZQNMNCHNFD-UHFFFAOYSA-N

> <FORMULA>
C22H17N5O2

> <MOLECULAR_WEIGHT>
383.4027

> <EXACT_MASS>
383.138224813

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1291441804377421

> <JCHEM_AVERAGE_POLARIZABILITY>
40.71961055016605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methoxy-4-({6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methoxy)quinoline

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.3655483416666674

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.171128313744526

> <JCHEM_POLAR_SURFACE_AREA>
74.43

> <JCHEM_REFRACTIVITY>
119.54130000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08079

> <SECONDARY_ACCESSION_NUMBERS>
DB12603

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
AMG-208

> <SYNONYMS>
7-methoxy-4-[(6-phenyl[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy]quinoline

$$$$